Siegesbeckiae Herba is a traditional Chinese medicine with a wide range of pharmacological effects,such as anti-inflammatory,anti-thrombotic,immunomodulatory,anti-allergic,anti-bacterial,anti-malarial,anti-atherosclerosis,anti-ischemic brain damage,anti-tumor,etc.Studies on chemical composition and pharmacological activity indicate that the abundant terpenoids are the material basis for its multiple functions.Darutigenol is a diterpenoid compound isolated from Siegesbeckiae Herba,which has been shown to have a good effects in exhibiting antiplatelet aggregation,anticoagulation,as well as improving hemorheology.To discover new leading compounds with better activity and higher development value,the structural modification of darutigenol was conducted through various reactions such as ketification,oxidation,condensation,and bromination,etc,yielding 11 derivatives(compounds 1-11).The structures of them were fully determined on the basis of NMR and MS data,and their activities were evaluated through the virtual screening of computer-aided drug design (CADD) using FXa as target,combined with anti-factor Xa (FXa) activity evaluation experiment in vitro.The results indicated a significant increase in activity of the derivatives with a trifluoromethyl oxazol ring (compound 9) or a thiazole ring (compound 11) was connected to ring A,with an IC₅₀ value of 0.71±0.07 and 0.22±0.03 μmol/L, respectively. This provides a reference for further optimization of the structure of darutigenol and has certain research value.